N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide

C25H29N5O4S — CID 1172337

IUPACN-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)ccc1C
InChIInChI=1S/C25H29N5O4S/c1-3-22(32)27-21-13-18(9-6-16(21)2)26-23(33)15-35-25-29-28-24(17-7-10-19(31)11-8-17)30(25)14-20-5-4-12-34-20/h6-11,13,20,31H,3-5,12,14-15H2,1-2H3,(H,26,33)(H,27,32)/t20-/m0/s1
InChIKeyZYNQXZUMEDISNQ-FQEVSTJZSA-N
MW495.61 g/mol
LogP4.22
Rot. Bonds9

About N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide

N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide (PubChem CID 1172337) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
PubChem CID1172337
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC NameN-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)ccc1C
InChIInChI=1S/C25H29N5O4S/c1-3-22(32)27-21-13-18(9-6-16(21)2)26-23(33)15-35-25-29-28-24(17-7-10-19(31)11-8-17)30(25)14-20-5-4-12-34-20/h6-11,13,20,31H,3-5,12,14-15H2,1-2H3,(H,26,33)(H,27,32)/t20-/m0/s1
InChIKeyZYNQXZUMEDISNQ-FQEVSTJZSA-N
XLogP4.22
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5092162
N-(4-acetylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168384
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 3186726
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113640
ethyl 4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1156654
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25435896
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 135573892
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 41132777
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25382573

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide (CID 1172337) is N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide is CCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)ccc1C.
What is the InChIKey of N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The InChIKey is ZYNQXZUMEDISNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-3-22(32)27-21-13-18(9-6-16(21)2)26-23(33)15-35-25-29-28-24(17-7-10-19(31)11-8-17)30(25)14-20-5-4-12-34-20/h6-11,13,20,31H,3-5,12,14-15H2,1-2H3,(H,26,33)(H,27,32)/t20-/m0/s1.
What are the key properties of N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide has a molecular weight of 495.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 1172337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).